Structure of PDB 4cx2 Chain B Binding Site BS04

Receptor Information
>4cx2 Chain B (length=403) Species: 9913 (Bos taurus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
KFPRVKNWELGSITYDTLCAQSQQDGPCTPRRCLGSLVLPRPAEQLLSQA
RDFINQYYSSIKRSGSQAHEERLQEVEAEVASTGTYHLRESELVFGAKQA
WRNAPRCVGRIQWGKLQVFDARDCSSAQEMFTYICNHIKYATNRGNLRSA
ITVFPQRAPGRGDFRIWNSQLVRYAGYRQQDGSVRGDPANVEITELCIQH
GWTPGNGRFDVLPLLLQAPDEAPELFVLPPELVLEVPLEHPTLEWFAALG
LRWYALPAVSNMLLEIGGLEFSAAPFSGWYMSTEIGTRNLCDPHRYNILE
DVAVCMDLDTRTTSSLWKDKAAVEINLAVLHSFQLAKVTIVDHHAATVSF
MKHLDNEQKARGGCPADWAWIVPPISGSLTPVFHQEMVNYILSPAFRYQP
DPW
Ligand information
Ligand IDHW1
InChIInChI=1S/C22H33N5O/c1-15-8-18(26-21(23)10-15)6-4-3-5-7-28-20-14-25-13-17(20)12-19-9-16(2)11-22(24)27-19/h8-11,17,20,25H,3-7,12-14H2,1-2H3,(H2,23,26)(H2,24,27)/t17-,20+/m1/s1
InChIKeyWKAYHKZPKWNKSL-XLIONFOSSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCO[C@H]2CNC[C@H]2Cc3cc(cc(n3)N)C
ACDLabs 12.01O(CCCCCc1nc(N)cc(c1)C)C2C(CNC2)Cc3nc(N)cc(c3)C
CACTVS 3.370Cc1cc(N)nc(CCCCCO[CH]2CNC[CH]2Cc3cc(C)cc(N)n3)c1
CACTVS 3.370Cc1cc(N)nc(CCCCCO[C@H]2CNC[C@H]2Cc3cc(C)cc(N)n3)c1
OpenEye OEToolkits 1.7.6Cc1cc(nc(c1)N)CCCCCOC2CNCC2Cc3cc(cc(n3)N)C
FormulaC22 H33 N5 O
Name6-[5-({(3R,4R)-4-[(6-amino-4-methylpyridin-2-yl)methyl]pyrrolidin-3-yl}oxy)pentyl]-4-methylpyridin-2-amine
ChEMBL
DrugBank
ZINCZINC000095921098
PDB chain4cx2 Chain B Residue 800 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4cx2 Mobility of a Conserved Tyrosine Residue Controls Isoform-Dependent Enzyme-Inhibitor Interactions in Nitric Oxide Synthases.
Resolution2.04 Å
Binding residue
(original residue number in PDB)		L107 P336 V338 M341 F355 W358 E363 W449 Y477
Binding residue
(residue number reindexed from 1)		L39 P257 V259 M262 F276 W279 E284 W370 Y398
Annotation score1
Enzymatic activity
Catalytic site (original residue number in PDB) C186 R189 W358 E363
Catalytic site (residue number reindexed from 1) C107 R110 W279 E284
Enzyme Commision number 1.14.13.39: nitric-oxide synthase (NADPH).
Gene Ontology
Molecular Function
GO:0004517 nitric-oxide synthase activity
Biological Process
GO:0006809 nitric oxide biosynthetic process

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Molecular Function
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Biological Process
External links
PDB RCSB:4cx2, PDBe:4cx2, PDBj:4cx2
PDBsum4cx2
PubMed25089924
UniProtP29473|NOS3_BOVIN Nitric oxide synthase 3 (Gene Name=NOS3)

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